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Title: Hydrogen adsorption induced antiferrodistortive distortion and metallization at the (001) surface of SrTiO{sub 3}

SrTiO{sub 3} (STO) is attracting lots of research interests due to the rich physics and properties presented at its surfaces and the interfaces of STO with other transition metal oxides. Based on density functional theory methods, we have investigated the influence of hydrogen (H) atoms adsorption at the (001) surface of STO on the geometrical and electronic structures of the surface. We find that H adsorption induces significant antiferrodistortive (AFD) distortion of TiO{sub 6} octahedra at the surface. By calculating H adsorption energy, we show that AFD distortion makes a significant contribution to the stability of H adsorbed STO surfaces. The calculated energy position of O-H bond states by hybrid functional method is 9.9‚ÄČeV below Fermi level, in agreement with experimental value of 10‚ÄČeV. The electrons donated by H atoms first occupy several d{sub xy} bands and then start to fill in degenerate d{sub yz}/d{sub xz} bands, indicating the metallization of initially insulating STO. The band splitting and occupy sequence calculated here are consistent with recent angle-resolved photoemission spectroscopy experiments. Our results reveal that H adsorption changes the atomic and electronic structures and thus induce fascinating properties at the surface of STO.
Authors:
 [1] ;  [2] ; ;  [1]
  1. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002 Fujian (China)
  2. (China)
Publication Date:
OSTI Identifier:
22489475
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ADSORPTION; ATOMS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; EV RANGE 01-10; FERMI LEVEL; HYDROGEN; INTERFACES; PHOTOELECTRON SPECTROSCOPY; STRONTIUM TITANATES; SURFACES; TITANIUM OXIDES; TRANSITION ELEMENTS